1-[3-(5-methylfuran-2-yl)butyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 759892
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: c1(oc(cc1)C)C(CCN1CCC(c2cnccc2)(CC1)O)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)(O)c1cccnc1)C
• InChI: InChI=1S/C19H26N2O2/c1-15(18-6-5-16(2)23-18)7-11-21-12-8-19(22,9-13-21)17-4-3-10-20-14-17/h3-6,10,14-15,22H,7-9,11-13H2,1-2H3
• InChIKey: JROUCYAKFJHGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methylfuran-2-yl)butyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[3-(5-methylfuran-2-yl)butyl]-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-[3-(5-methyl-2-furyl)butyl]-4-pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 35.56131 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.7872715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1962657
• LogD (pH = 7.4): 0.52849776
• Log P: 1.8653748
• Molar Refractivity: 92.1925 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -2.01